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1,4-Dimethyl-piperazine-1,4-diium dibromide dihydrate.

¹College of Chemistry and Chemical Engineering, Southeast University, Nanjing 211189, People's Republic of China.

Acta Crystallographica. Section E, Structure Reports Online

|June 22, 2012

Summary

This study details the crystal structure of a hydrated molecular salt containing the 1,4-dimethyl-piperazine-1,4-diium dication. Hydrogen bonds link components, forming crystal chains in a specific crystallographic orientation.

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Area of Science:

Crystal chemistry and molecular structure analysis.
Solid-state chemistry of organic salts.
Hydrogen bonding interactions in crystalline materials.

Background:

Understanding the structural characteristics of organic salts is crucial for materials science.
Hydrated molecular salts exhibit unique packing and bonding arrangements.
Piperazine derivatives are common motifs in various chemical applications.

Purpose of the Study:

To elucidate the crystal structure of the hydrated molecular salt C(6)H(16)N(2)·2Br·2H(2)O.
To investigate the molecular geometry and intermolecular interactions within the crystal lattice.
To characterize the role of water molecules in the salt's structure.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.

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Analysis of bond lengths, bond angles, and intermolecular distances.

Identification and analysis of hydrogen bonding networks (N-H⋯O and O-H⋯Br).

Main Results:

The 1,4-dimethyl-piperazine-1,4-diium dication was confirmed, with both exocyclic C-N bonds in equatorial orientations.
Crystallographic inversion symmetry was observed to generate the dication.
Hydrogen bonds (N-H⋯O and O-H⋯Br) were identified, leading to the formation of chains propagating in the [110] direction.

Conclusions:

The crystal structure reveals a well-defined arrangement of the 1,4-dimethyl-piperazine-1,4-diium dication, bromide anions, and water molecules.
The observed hydrogen bonding network plays a significant role in stabilizing the crystal structure and directing chain formation.
The equatorial orientation of C-N bonds influences the overall molecular conformation within the crystal.